N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide

C25H32ClFN2O3S — CID 92647044

About N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide

N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 92647044) has the molecular formula C25H32ClFN2O3S and a molecular weight of 495.06 g/mol. Its IUPAC name is N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
• PubChem CID: 92647044
• Molecular Formula: C25H32ClFN2O3S
• Molecular Weight: 495.06 g/mol
• Exact Mass: 494.18
• IUPAC Name: N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
• SMILES: C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H32ClFN2O3S/c1-17(18-8-10-20(11-9-18)25(2,3)4)28-24(30)19-12-14-29(15-13-19)33(31,32)16-21-22(26)6-5-7-23(21)27/h5-11,17,19H,12-16H2,1-4H3,(H,28,30)/t17-/m1/s1
• InChIKey: XTUIMEOUUKEONG-QGZVFWFLSA-N
• XLogP: 5.20
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.06
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?

The IUPAC name of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 92647044) is N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?

The InChIKey is XTUIMEOUUKEONG-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H32ClFN2O3S/c1-17(18-8-10-20(11-9-18)25(2,3)4)28-24(30)19-12-14-29(15-13-19)33(31,32)16-21-22(26)6-5-7-23(21)27/h5-11,17,19H,12-16H2,1-4H3,(H,28,30)/t17-/m1/s1.

What are the key properties of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?

N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 495.06 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92647044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).